COSMO-RS-trained fragment contribution models (FCMs) to predict the partition properties of chlorinated paraffin (CP) congeners were refined and extended. The improvement includes (i) the use of an improved conformer generation method for COSMO-RS, (ii) extension of training and validation sets for FCMs up to C₂₀ congeners covering short-chain (SCCPs), medium-chain (MCCPs) and long-chain CPs (LCCPs), and (iii) more realistic simulation of industrial CP mixture compositions by using a stochastic algorithm. Extension of the training set markedly improved the accuracy of model predictions for MCCPs and LCCPs, as compared to the previous study. The predicted values of the log octanol/water partition coefficients (K_ow) for CP mixtures agreed well with experimentally determined values from the literature. Using the established FCMs, this study provided a set of quantum chemically based predictions for 193 congener groups (C_10–20 and Cl_0–21) regarding K_ow, air/water (K_aw), and octanol/air (K_oa) partition coefficients, subcooled liquid vapor pressure (VP) and aqueous solubility (S_w) in a temperature range of 5–45 °C as well as the respective enthalpy and internal energy changes.

中文翻译：

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改进和扩展了COSMO-RS训练的碎片贡献模型，用于预测C10-20氯化石蜡同类物的分配特性

COSMO-RS训练的碎片贡献模型（FCM）可以预测和扩展氯化石蜡（CP）同系物的分配特性。改进包括（i）对COSMO-RS使用改进的构象异构体生成方法，（ii）将针对FCM的训练和验证集扩展到涵盖短链（SCCP），中链（MCCP）和C _20个同类的FCM长链CP（LCCP），以及（iii）通过使用随机算法对工业CP混合物组成进行更真实的模拟。与先前的研究相比，训练集的扩展显着提高了MCCP和LCCP模型预测的准确性。对数辛醇/水分配系数的预测值（K _ow）的CP混合物与文献中实验确定的值非常吻合。使用所建立的FCM，本研究中提供了一组量子的193个同类基团（C基于化学的预测_10-20和Cl _0-21有关）ķ_流量，空气/水（ķ _AW）和辛醇/空气（ķ _OA）在5–45°C的温度范围内分配系数，过冷的液体蒸气压（VP）和水溶解度（S _w）以及相应的焓和内能变化。